Concepedia

The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds

Daniel Reta, Fabrizio Ortu, Simon Randall, David P. Mills, Nicholas F. Chilton, Richard E. P. Winpenny, Louise S. Natrajan, Bryan Edwards, Nikolas Kaltsoyannis

Journal of Organometallic Chemistry · 2017 · 35 citations · 101 references

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101

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

, , +16

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations

, , +13

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

, , +15

Matplotlib: A 2D Graphics Environment

John D. Hunter · Computing in Science & Engineering · 2007 · 39.6K citations

, , +17

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations

, , +17